ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/OpenMD/trunk/src/brains/ForceField.cpp

Comparing:
trunk/src/UseTheForce/ForceField.cpp (file contents), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/UseTheForce/ForceField.cpp (file contents), Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		/**
#	Line 47 | Line 47
47		* @version 1.0
48		*/
49
50	+	#include <algorithm>
51		#include "UseTheForce/ForceField.hpp"
52		#include "utils/simError.h"
53	+	#include "utils/Tuple.hpp"
54		#include "UseTheForce/DarkSide/atype_interface.h"
55	<	#include "UseTheForce/DarkSide/fForceOptions_interface.h"
54	<	#include "UseTheForce/DarkSide/switcheroo_interface.h"
55	<	namespace oopse {
55	>	namespace OpenMD {
56
57		ForceField::ForceField() {
58	+
59		char* tempPath;
60		tempPath = getenv("FORCE_PARAM_PATH");
61	<
61	>
62		if (tempPath == NULL) {
63		//convert a macro from compiler to a string in c++
64		STR_DEFINE(ffPath_, FRC_PATH );
#	Line 69 | Line 70 | namespace oopse {
70
71		ForceField::~ForceField() {
72		deleteAtypes();
72	–	deleteSwitch();
73		}
74
75		AtomType* ForceField::getAtomType(const std::string &at) {
#	Line 78 | Line 78 | namespace oopse {
78		return atomTypeCont_.find(keys);
79		}
80
81	<	BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) {
81	>	BondType* ForceField::getBondType(const std::string &at1,
82	>	const std::string &at2) {
83		std::vector<std::string> keys;
84		keys.push_back(at1);
85		keys.push_back(at2);
#	Line 88 | Line 89 | namespace oopse {
89		if (bondType) {
90		return bondType;
91		} else {
92	<	//if no exact match found, try wild card match
93	<	return bondTypeCont_.find(keys, wildCardAtomTypeName_);
94	<	}
92	>	AtomType* atype1;
93	>	AtomType* atype2;
94	>	std::vector<std::string> at1key;
95	>	at1key.push_back(at1);
96	>	atype1 = atomTypeCont_.find(at1key);
97	>
98	>	std::vector<std::string> at2key;
99	>	at2key.push_back(at2);
100	>	atype2 = atomTypeCont_.find(at2key);
101
102	<	}
102	>	// query atom types for their chains of responsibility
103	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
104	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
105
106	<	BendType* ForceField::getBendType(const std::string &at1, const std::string &at2,
106	>	std::vector<AtomType*>::iterator i;
107	>	std::vector<AtomType*>::iterator j;
108	>
109	>	int ii = 0;
110	>	int jj = 0;
111	>	int bondTypeScore;
112	>
113	>	std::vector<std::pair<int, std::vector<std::string> > > foundBonds;
114	>
115	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
116	>	jj = 0;
117	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
118	>
119	>	bondTypeScore = ii + jj;
120	>
121	>	std::vector<std::string> myKeys;
122	>	myKeys.push_back((*i)->getName());
123	>	myKeys.push_back((*j)->getName());
124	>
125	>	BondType* bondType = bondTypeCont_.find(myKeys);
126	>	if (bondType) {
127	>	foundBonds.push_back(std::make_pair(bondTypeScore, myKeys));
128	>	}
129	>	jj++;
130	>	}
131	>	ii++;
132	>	}
133	>
134	>
135	>	if (foundBonds.size() > 0) {
136	>	// sort the foundBonds by the score:
137	>	std::sort(foundBonds.begin(), foundBonds.end());
138	>
139	>	int bestScore = foundBonds[0].first;
140	>	std::vector<std::string> theKeys = foundBonds[0].second;
141	>
142	>	BondType* bestType = bondTypeCont_.find(theKeys);
143	>
144	>	return bestType;
145	>	} else {
146	>	//if no exact match found, try wild card match
147	>	return bondTypeCont_.find(keys, wildCardAtomTypeName_);
148	>	}
149	>	}
150	>	}
151	>
152	>	BendType* ForceField::getBendType(const std::string &at1,
153	>	const std::string &at2,
154		const std::string &at3) {
155		std::vector<std::string> keys;
156		keys.push_back(at1);
#	Line 106 | Line 162 | namespace oopse {
162		if (bendType) {
163		return bendType;
164		} else {
165	<	//if no exact match found, try wild card match
166	<	return bendTypeCont_.find(keys, wildCardAtomTypeName_);
165	>
166	>	AtomType* atype1;
167	>	AtomType* atype2;
168	>	AtomType* atype3;
169	>	std::vector<std::string> at1key;
170	>	at1key.push_back(at1);
171	>	atype1 = atomTypeCont_.find(at1key);
172	>
173	>	std::vector<std::string> at2key;
174	>	at2key.push_back(at2);
175	>	atype2 = atomTypeCont_.find(at2key);
176	>
177	>	std::vector<std::string> at3key;
178	>	at3key.push_back(at3);
179	>	atype3 = atomTypeCont_.find(at3key);
180	>
181	>	// query atom types for their chains of responsibility
182	>	std::vector<AtomType*> at1Chain = atype1->allYourBase();
183	>	std::vector<AtomType*> at2Chain = atype2->allYourBase();
184	>	std::vector<AtomType*> at3Chain = atype3->allYourBase();
185	>
186	>	std::vector<AtomType*>::iterator i;
187	>	std::vector<AtomType*>::iterator j;
188	>	std::vector<AtomType*>::iterator k;
189	>
190	>	int ii = 0;
191	>	int jj = 0;
192	>	int kk = 0;
193	>	int IKscore;
194	>
195	>	std::vector<tuple3<int, int, std::vector<std::string> > > foundBends;
196	>
197	>	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
198	>	ii = 0;
199	>	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
200	>	kk = 0;
201	>	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
202	>
203	>	IKscore = ii + kk;
204	>
205	>	std::vector<std::string> myKeys;
206	>	myKeys.push_back((*i)->getName());
207	>	myKeys.push_back((*j)->getName());
208	>	myKeys.push_back((*k)->getName());
209	>
210	>	BendType* bendType = bendTypeCont_.find(myKeys);
211	>	if (bendType) {
212	>	foundBends.push_back( make_tuple3(jj, IKscore, myKeys) );
213	>	}
214	>	kk++;
215	>	}
216	>	ii++;
217	>	}
218	>	jj++;
219	>	}
220	>
221	>	if (foundBends.size() > 0) {
222	>	std::sort(foundBends.begin(), foundBends.end());
223	>	int jscore = foundBends[0].first;
224	>	int ikscore = foundBends[0].second;
225	>	std::vector<std::string> theKeys = foundBends[0].third;
226	>
227	>	BendType* bestType = bendTypeCont_.find(theKeys);
228	>	return bestType;
229	>	} else {
230	>	//if no exact match found, try wild card match
231	>	return bendTypeCont_.find(keys, wildCardAtomTypeName_);
232	>	}
233		}
234		}
235
236	<	TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2,
237	<	const std::string &at3, const std::string &at4) {
236	>	TorsionType* ForceField::getTorsionType(const std::string &at1,
237	>	const std::string &at2,
238	>	const std::string &at3,
239	>	const std::string &at4) {
240		std::vector<std::string> keys;
241		keys.push_back(at1);
242		keys.push_back(at2);
243		keys.push_back(at3);
244		keys.push_back(at4);
245
246	+
247	+	//try exact match first
248		TorsionType* torsionType = torsionTypeCont_.find(keys);
249		if (torsionType) {
250		return torsionType;
251		} else {
126	–	//if no exact match found, try wild card match
127	–	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
128	–	}
129	–
130	–	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
252
253	+	AtomType* atype1;
254	+	AtomType* atype2;
255	+	AtomType* atype3;
256	+	AtomType* atype4;
257	+	std::vector<std::string> at1key;
258	+	at1key.push_back(at1);
259	+	atype1 = atomTypeCont_.find(at1key);
260	+
261	+	std::vector<std::string> at2key;
262	+	at2key.push_back(at2);
263	+	atype2 = atomTypeCont_.find(at2key);
264	+
265	+	std::vector<std::string> at3key;
266	+	at3key.push_back(at3);
267	+	atype3 = atomTypeCont_.find(at3key);
268	+
269	+	std::vector<std::string> at4key;
270	+	at4key.push_back(at4);
271	+	atype4 = atomTypeCont_.find(at4key);
272	+
273	+	// query atom types for their chains of responsibility
274	+	std::vector<AtomType*> at1Chain = atype1->allYourBase();
275	+	std::vector<AtomType*> at2Chain = atype2->allYourBase();
276	+	std::vector<AtomType*> at3Chain = atype3->allYourBase();
277	+	std::vector<AtomType*> at4Chain = atype4->allYourBase();
278	+
279	+	std::vector<AtomType*>::iterator i;
280	+	std::vector<AtomType*>::iterator j;
281	+	std::vector<AtomType*>::iterator k;
282	+	std::vector<AtomType*>::iterator l;
283	+
284	+	int ii = 0;
285	+	int jj = 0;
286	+	int kk = 0;
287	+	int ll = 0;
288	+	int ILscore;
289	+	int JKscore;
290	+
291	+	std::vector<tuple3<int, int, std::vector<std::string> > > foundTorsions;
292	+
293	+	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
294	+	kk = 0;
295	+	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
296	+	ii = 0;
297	+	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
298	+	ll = 0;
299	+	for (l = at4Chain.begin(); l != at4Chain.end(); l++) {
300	+
301	+	ILscore = ii + ll;
302	+	JKscore = jj + kk;
303	+
304	+	std::vector<std::string> myKeys;
305	+	myKeys.push_back((*i)->getName());
306	+	myKeys.push_back((*j)->getName());
307	+	myKeys.push_back((*k)->getName());
308	+	myKeys.push_back((*l)->getName());
309	+
310	+	TorsionType* torsionType = torsionTypeCont_.find(myKeys);
311	+	if (torsionType) {
312	+	foundTorsions.push_back( make_tuple3(JKscore, ILscore, myKeys) );
313	+	}
314	+	ll++;
315	+	}
316	+	ii++;
317	+	}
318	+	kk++;
319	+	}
320	+	jj++;
321	+	}
322	+
323	+	if (foundTorsions.size() > 0) {
324	+	std::sort(foundTorsions.begin(), foundTorsions.end());
325	+	int jkscore = foundTorsions[0].first;
326	+	int ilscore = foundTorsions[0].second;
327	+	std::vector<std::string> theKeys = foundTorsions[0].third;
328	+
329	+	TorsionType* bestType = torsionTypeCont_.find(theKeys);
330	+	return bestType;
331	+	} else {
332	+	//if no exact match found, try wild card match
333	+	return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
334	+	}
335	+	}
336		}
337
338	<	BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){
338	>	InversionType* ForceField::getInversionType(const std::string &at1,
339	>	const std::string &at2,
340	>	const std::string &at3,
341	>	const std::string &at4) {
342		std::vector<std::string> keys;
343		keys.push_back(at1);
344		keys.push_back(at2);
345	+	keys.push_back(at3);
346	+	keys.push_back(at4);
347	+
348	+	//try exact match first
349	+	InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(keys);
350	+	if (inversionType) {
351	+	return inversionType;
352	+	} else {
353	+
354	+	AtomType* atype1;
355	+	AtomType* atype2;
356	+	AtomType* atype3;
357	+	AtomType* atype4;
358	+	std::vector<std::string> at1key;
359	+	at1key.push_back(at1);
360	+	atype1 = atomTypeCont_.find(at1key);
361	+
362	+	std::vector<std::string> at2key;
363	+	at2key.push_back(at2);
364	+	atype2 = atomTypeCont_.find(at2key);
365	+
366	+	std::vector<std::string> at3key;
367	+	at3key.push_back(at3);
368	+	atype3 = atomTypeCont_.find(at3key);
369	+
370	+	std::vector<std::string> at4key;
371	+	at4key.push_back(at4);
372	+	atype4 = atomTypeCont_.find(at4key);
373	+
374	+	// query atom types for their chains of responsibility
375	+	std::vector<AtomType*> at1Chain = atype1->allYourBase();
376	+	std::vector<AtomType*> at2Chain = atype2->allYourBase();
377	+	std::vector<AtomType*> at3Chain = atype3->allYourBase();
378	+	std::vector<AtomType*> at4Chain = atype4->allYourBase();
379	+
380	+	std::vector<AtomType*>::iterator i;
381	+	std::vector<AtomType*>::iterator j;
382	+	std::vector<AtomType*>::iterator k;
383	+	std::vector<AtomType*>::iterator l;
384	+
385	+	int ii = 0;
386	+	int jj = 0;
387	+	int kk = 0;
388	+	int ll = 0;
389	+	int Iscore;
390	+	int JKLscore;
391	+
392	+	std::vector<tuple3<int, int, std::vector<std::string> > > foundInversions;
393	+
394	+	for (j = at2Chain.begin(); j != at2Chain.end(); j++) {
395	+	kk = 0;
396	+	for (k = at3Chain.begin(); k != at3Chain.end(); k++) {
397	+	ii = 0;
398	+	for (i = at1Chain.begin(); i != at1Chain.end(); i++) {
399	+	ll = 0;
400	+	for (l = at4Chain.begin(); l != at4Chain.end(); l++) {
401	+
402	+	Iscore = ii;
403	+	JKLscore = jj + kk + ll;
404	+
405	+	std::vector<std::string> myKeys;
406	+	myKeys.push_back((*i)->getName());
407	+	myKeys.push_back((*j)->getName());
408	+	myKeys.push_back((*k)->getName());
409	+	myKeys.push_back((*l)->getName());
410	+
411	+	InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(myKeys);
412	+	if (inversionType) {
413	+	foundInversions.push_back( make_tuple3(Iscore, JKLscore, myKeys) );
414	+	}
415	+	ll++;
416	+	}
417	+	ii++;
418	+	}
419	+	kk++;
420	+	}
421	+	jj++;
422	+	}
423	+
424	+	if (foundInversions.size() > 0) {
425	+	std::sort(foundInversions.begin(), foundInversions.end());
426	+	int iscore = foundInversions[0].first;
427	+	int jklscore = foundInversions[0].second;
428	+	std::vector<std::string> theKeys = foundInversions[0].third;
429	+
430	+	InversionType* bestType = inversionTypeCont_.permutedFindSkippingFirstElement(theKeys);
431	+	return bestType;
432	+	} else {
433	+	//if no exact match found, try wild card match
434	+	return inversionTypeCont_.find(keys, wildCardAtomTypeName_);
435	+	}
436	+	}
437	+	}
438	+
439	+	NonBondedInteractionType* ForceField::getNonBondedInteractionType(const std::string &at1, const std::string &at2) {
440	+	std::vector<std::string> keys;
441	+	keys.push_back(at1);
442	+	keys.push_back(at2);
443	+
444	+	//try exact match first
445	+	NonBondedInteractionType* nbiType = nonBondedInteractionTypeCont_.find(keys);
446	+	if (nbiType) {
447	+	return nbiType;
448	+	} else {
449	+	//if no exact match found, try wild card match
450	+	return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_);
451	+	}
452	+	}
453	+
454	+	BondType* ForceField::getExactBondType(const std::string &at1,
455	+	const std::string &at2){
456	+	std::vector<std::string> keys;
457	+	keys.push_back(at1);
458	+	keys.push_back(at2);
459		return bondTypeCont_.find(keys);
460		}
461	<
462	<	BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2,
461	>
462	>	BendType* ForceField::getExactBendType(const std::string &at1,
463	>	const std::string &at2,
464		const std::string &at3){
465		std::vector<std::string> keys;
466		keys.push_back(at1);
#	Line 146 | Line 468 | namespace oopse {
468		keys.push_back(at3);
469		return bendTypeCont_.find(keys);
470		}
471	<
472	<	TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2,
473	<	const std::string &at3, const std::string &at4){
471	>
472	>	TorsionType* ForceField::getExactTorsionType(const std::string &at1,
473	>	const std::string &at2,
474	>	const std::string &at3,
475	>	const std::string &at4){
476		std::vector<std::string> keys;
477		keys.push_back(at1);
478		keys.push_back(at2);
#	Line 156 | Line 480 | namespace oopse {
480		keys.push_back(at4);
481		return torsionTypeCont_.find(keys);
482		}
483	+
484	+	InversionType* ForceField::getExactInversionType(const std::string &at1,
485	+	const std::string &at2,
486	+	const std::string &at3,
487	+	const std::string &at4){
488	+	std::vector<std::string> keys;
489	+	keys.push_back(at1);
490	+	keys.push_back(at2);
491	+	keys.push_back(at3);
492	+	keys.push_back(at4);
493	+	return inversionTypeCont_.find(keys);
494	+	}
495	+
496	+	NonBondedInteractionType* ForceField::getExactNonBondedInteractionType(const std::string &at1, const std::string &at2){
497	+	std::vector<std::string> keys;
498	+	keys.push_back(at1);
499	+	keys.push_back(at2);
500	+	return nonBondedInteractionTypeCont_.find(keys);
501	+	}
502	+
503	+
504		bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
505		std::vector<std::string> keys;
506		keys.push_back(at);
507		return atomTypeCont_.add(keys, atomType);
508		}
509
510	<	bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
510	>	bool ForceField::replaceAtomType(const std::string &at, AtomType* atomType) {
511		std::vector<std::string> keys;
512	+	keys.push_back(at);
513	+	return atomTypeCont_.replace(keys, atomType);
514	+	}
515	+
516	+	bool ForceField::addBondType(const std::string &at1, const std::string &at2,
517	+	BondType* bondType) {
518	+	std::vector<std::string> keys;
519		keys.push_back(at1);
520		keys.push_back(at2);
521	<	return bondTypeCont_.add(keys, bondType);
170	<
521	>	return bondTypeCont_.add(keys, bondType);
522		}
523	<
523	>
524		bool ForceField::addBendType(const std::string &at1, const std::string &at2,
525		const std::string &at3, BendType* bendType) {
526		std::vector<std::string> keys;
#	Line 178 | Line 529 | namespace oopse {
529		keys.push_back(at3);
530		return bendTypeCont_.add(keys, bendType);
531		}
532	<
533	<	bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
534	<	const std::string &at3, const std::string &at4, TorsionType* torsionType) {
532	>
533	>	bool ForceField::addTorsionType(const std::string &at1,
534	>	const std::string &at2,
535	>	const std::string &at3,
536	>	const std::string &at4,
537	>	TorsionType* torsionType) {
538		std::vector<std::string> keys;
539		keys.push_back(at1);
540		keys.push_back(at2);
#	Line 189 | Line 543 | namespace oopse {
543		return torsionTypeCont_.add(keys, torsionType);
544		}
545
546	+	bool ForceField::addInversionType(const std::string &at1,
547	+	const std::string &at2,
548	+	const std::string &at3,
549	+	const std::string &at4,
550	+	InversionType* inversionType) {
551	+	std::vector<std::string> keys;
552	+	keys.push_back(at1);
553	+	keys.push_back(at2);
554	+	keys.push_back(at3);
555	+	keys.push_back(at4);
556	+	return inversionTypeCont_.add(keys, inversionType);
557	+	}
558	+
559	+	bool ForceField::addNonBondedInteractionType(const std::string &at1,
560	+	const std::string &at2,
561	+	NonBondedInteractionType* nbiType) {
562	+	std::vector<std::string> keys;
563	+	keys.push_back(at1);
564	+	keys.push_back(at2);
565	+	return nonBondedInteractionTypeCont_.add(keys, nbiType);
566	+	}
567	+
568		RealType ForceField::getRcutFromAtomType(AtomType* at) {
569		/**@todo */
570		GenericData* data;
571		RealType rcut = 0.0;
572	<
572	>
573		if (at->isLennardJones()) {
574		data = at->getPropertyByName("LennardJones");
575		if (data != NULL) {
576		LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
577	<
577	>
578		if (ljData != NULL) {
579		LJParam ljParam = ljData->getData();
580	<
580	>
581		//by default use 2.5*sigma as cutoff radius
582		rcut = 2.5 * ljParam.sigma;
583	<
583	>
584		} else {
585		sprintf( painCave.errMsg,
586		"Can not cast GenericData to LJParam\n");
587	<	painCave.severity = OOPSE_ERROR;
587	>	painCave.severity = OPENMD_ERROR;
588		painCave.isFatal = 1;
589		simError();
590		}
591		} else {
592		sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
593	<	painCave.severity = OOPSE_ERROR;
593	>	painCave.severity = OPENMD_ERROR;
594		painCave.isFatal = 1;
595		simError();
596		}
597		}
222	–
598		return rcut;
599		}
600	+
601
226	–
602		ifstrstream* ForceField::openForceFieldFile(const std::string& filename) {
603		std::string forceFieldFilename(filename);
604		ifstrstream* ffStream = new ifstrstream();
#	Line 245 | Line 620 | namespace oopse {
620		"\tHave you tried setting the FORCE_PARAM_PATH environment "
621		"variable?\n",
622		forceFieldFilename.c_str() );
623	<	painCave.severity = OOPSE_ERROR;
623	>	painCave.severity = OPENMD_ERROR;
624		painCave.isFatal = 1;
625		simError();
626		}
627		}
253	–
628		return ffStream;
255	–
629		}
630
631	<	void ForceField::setFortranForceOptions(){
259	<	ForceOptions theseFortranOptions;
260	<	forceFieldOptions_.makeFortranOptions(theseFortranOptions);
261	<	setfForceOptions(&theseFortranOptions);
262	<	}
263	<	} //end namespace oopse
631	>	} //end namespace OpenMD

Comparing:
trunk/src/UseTheForce/ForceField.cpp (property svn:keywords), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/UseTheForce/ForceField.cpp (property svn:keywords), Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines